4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

C30H33N5O4S3 — CID 134545922

IUPAC4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(COCCS(C)(C)C)c3)c3cc(C#CC(C)(O)c4nccs4)ncc32)cc1
InChIInChI=1S/C30H33N5O4S3/c1-22-6-8-25(9-7-22)42(37,38)35-20-27(23-17-33-34(19-23)21-39-13-15-41(3,4)5)26-16-24(32-18-28(26)35)10-11-30(2,36)29-31-12-14-40-29/h6-9,12,14,16-20,36H,13,15,21H2,1-5H3
InChIKeyJDGBUZZSEGAHQE-UHFFFAOYSA-N
MW623.83 g/mol
LogP4.83
Rot. Bonds9

About 4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (PubChem CID 134545922) has the molecular formula C30H33N5O4S3 and a molecular weight of 623.83 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
PubChem CID134545922
Molecular FormulaC30H33N5O4S3
Molecular Weight623.83 g/mol
Exact Mass623.17
IUPAC Name4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cnn(COCCS(C)(C)C)c3)c3cc(C#CC(C)(O)c4nccs4)ncc32)cc1
InChIInChI=1S/C30H33N5O4S3/c1-22-6-8-25(9-7-22)42(37,38)35-20-27(23-17-33-34(19-23)21-39-13-15-41(3,4)5)26-16-24(32-18-28(26)35)10-11-30(2,36)29-31-12-14-40-29/h6-9,12,14,16-20,36H,13,15,21H2,1-5H3
InChIKeyJDGBUZZSEGAHQE-UHFFFAOYSA-N
XLogP4.83
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.83
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (CID 134545922) is 4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(COCCS(C)(C)C)c3)c3cc(C#CC(C)(O)c4nccs4)ncc32)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The InChIKey is JDGBUZZSEGAHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S3/c1-22-6-8-25(9-7-22)42(37,38)35-20-27(23-17-33-34(19-23)21-39-13-15-41(3,4)5)26-16-24(32-18-28(26)35)10-11-30(2,36)29-31-12-14-40-29/h6-9,12,14,16-20,36H,13,15,21H2,1-5H3.
What are the key properties of 4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol has a molecular weight of 623.83 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)sulfonyl-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 134545922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).